Project name: obj1 [mutate: SC7C, AD23C, NL77C, LK81C, SV85C, ST119C]

Status: done

Started: 2025-02-11 07:44:41
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Chain sequence(s) C: EVQLVESGGGLVQPGGSLRLSCAASDFTFRSYEMSWVRQAPGKGLEWVSAISGSGGSTYYADSVKGRFTISRDNSKNTLYLQMNSLRAEDTAIYYCARLRDGFNKGFDYWGQGTLVTVSS
input PDB
Selected Chain(s) C
Distance of aggregation 10 Å
FoldX usage Yes
Dynamic mode No
Automated mutations No
Mutated residues AD23C,SV85C,LK81C,NL77C,ST119C,SC7C
Energy difference between WT (input) and mutated protein (by FoldX) 6.39412 kcal/mol

CAUTION: Your mutation/s can destabilize the protein structure

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Simulation log
[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with C chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:00)
[INFO]       FoldX:    Building mutant model                                                       (00:00:24)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:38)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:01:05)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:05)
Show buried residues

Minimal score value
-3.333
Maximal score value
1.8238
Average score
-0.6104
Total score value
-73.2531

The table below lists A3D score for protein residues. Residues with A3D score > 0.0000 are marked by yellow rows.

residue index residue name chain Aggrescan3D score mutation
residue index residue name chain Aggrescan3D score
mutation
1 E C -2.0063
2 V C -0.9168
3 Q C -1.6551
4 L C 0.0000
5 V C -0.3351
6 E C 0.0000
7 C C -0.2284 mutated: SC7C
8 G C -0.6124
9 G C 0.0993
10 G C 0.9130
11 L C 1.4288
12 V C -0.0245
13 Q C -1.0923
14 P C -1.0066
15 G C -0.5493
16 G C -0.3968
17 S C -0.7209
18 L C -0.7607
19 R C -2.0847
20 L C 0.0000
21 S C -0.8061
22 C C 0.0000
23 D C -1.8641 mutated: AD23C
24 A C 0.0000
25 S C -0.5288
26 D C 0.0000
27 F C 1.6591
28 T C 0.3524
29 F C 0.0000
30 R C -1.8732
31 S C -0.8784
32 Y C -1.2148
33 E C -1.1446
34 M C 0.0000
35 S C 0.0000
36 W C 0.0000
37 V C 0.0000
38 R C 0.0000
39 Q C -0.2969
40 A C -0.9853
41 P C -1.2938
42 G C -1.4348
43 K C -2.1351
44 G C -1.0592
45 L C 0.3943
46 E C -0.3920
47 W C 0.3381
48 V C 0.0000
49 S C 0.0000
50 A C 0.0000
51 I C 0.0000
52 S C -0.5822
53 G C -1.2341
54 S C -1.2157
55 G C -1.0731
56 G C -0.7345
57 S C -0.3016
58 T C 0.2005
59 Y C 0.6114
60 Y C -0.3563
61 A C -1.1395
62 D C -2.3451
63 S C -1.7170
64 V C 0.0000
65 K C -2.3851
66 G C -1.3914
67 R C 0.0000
68 F C 0.0000
69 T C -0.6633
70 I C 0.0000
71 S C -0.5551
72 R C -1.2124
73 D C -1.7370
74 N C -1.8249
75 S C -1.5287
76 K C -2.2152
77 L C -1.3197 mutated: NL77C
78 T C 0.0000
79 L C 0.0000
80 Y C -0.8134
81 K C 0.0000 mutated: LK81C
82 Q C -1.2188
83 M C 0.0000
84 N C -0.3712
85 V C 0.6627 mutated: SV85C
86 L C 0.0000
87 R C -1.8512
88 A C -1.7863
89 E C -2.2840
90 D C 0.0000
91 T C -0.3871
92 A C 0.0000
93 I C 1.0713
94 Y C 0.0000
95 Y C 0.6206
96 C C 0.0000
97 A C 0.0000
98 R C 0.0000
99 L C 0.0000
100 R C -3.1904
101 D C -3.3330
102 G C -2.0864
103 F C -1.2304
104 N C -2.4286
105 K C -3.1848
106 G C -1.9076
107 F C -0.9859
108 D C -1.0994
109 Y C -0.2104
110 W C 0.5120
111 G C -0.4090
112 Q C -0.9030
113 G C 0.1528
114 T C 0.6825
115 L C 1.8238
116 V C 0.0000
117 T C 0.3574
118 V C 0.0000
119 T C -0.6439 mutated: ST119C
120 S C -0.9794
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Laboratory of Theory of Biopolymers 2018